4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine

C20H13F5N4 — CID 90369452

IUPAC4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine
SMILESFc1ccc(NC2=NC(Nc3cc(F)c(F)c(F)c3)Nc3ccccc32)cc1F
InChIInChI=1S/C20H13F5N4/c21-13-6-5-10(7-14(13)22)26-19-12-3-1-2-4-17(12)28-20(29-19)27-11-8-15(23)18(25)16(24)9-11/h1-9,20,27-28H,(H,26,29)
InChIKeySHFSCURXAZZSIW-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.06
Rot. Bonds3

About 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine

4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine (PubChem CID 90369452) has the molecular formula C20H13F5N4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine
PubChem CID90369452
Molecular FormulaC20H13F5N4
Molecular Weight404.34 g/mol
Exact Mass404.11
IUPAC Name4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine
SMILESFc1ccc(NC2=NC(Nc3cc(F)c(F)c(F)c3)Nc3ccccc32)cc1F
InChIInChI=1S/C20H13F5N4/c21-13-6-5-10(7-14(13)22)26-19-12-3-1-2-4-17(12)28-20(29-19)27-11-8-15(23)18(25)16(24)9-11/h1-9,20,27-28H,(H,26,29)
InChIKeySHFSCURXAZZSIW-UHFFFAOYSA-N
XLogP5.06
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine (CID 90369452) is 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine is Fc1ccc(NC2=NC(Nc3cc(F)c(F)c(F)c3)Nc3ccccc32)cc1F.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine?
The InChIKey is SHFSCURXAZZSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4/c21-13-6-5-10(7-14(13)22)26-19-12-3-1-2-4-17(12)28-20(29-19)27-11-8-15(23)18(25)16(24)9-11/h1-9,20,27-28H,(H,26,29).
What are the key properties of 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine?
4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine has a molecular weight of 404.34 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-2-N-(3,4,5-trifluorophenyl)-1,2-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 90369452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).